N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide

C36H45NO5S2 — CID 5047645

About N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide

N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide (PubChem CID 5047645) has the molecular formula C36H45NO5S2 and a molecular weight of 635.89 g/mol. Its IUPAC name is N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide
• PubChem CID: 5047645
• Molecular Formula: C36H45NO5S2
• Molecular Weight: 635.89 g/mol
• Exact Mass: 635.27
• IUPAC Name: N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide
• SMILES: CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccccc3)CC(O)CCC(C)=CCCC21C)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C36H45NO5S2/c1-4-21-37(44(41,42)33-13-9-22-43-33)25-36(40)20-18-32-30-17-15-27(24-31(30)34(39)28-11-6-5-7-12-28)23-29(38)16-14-26(2)10-8-19-35(32,36)3/h5-7,9-13,15,17,22,24,29,32,38,40H,4,8,14,16,18-21,23,25H2,1-3H3
• InChIKey: UOEQCSNIGVEDFK-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.89
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide?

The IUPAC name of N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide (CID 5047645) is N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide.

What is the SMILES notation for N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide?

The canonical SMILES for N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccccc3)CC(O)CCC(C)=CCCC21C)S(=O)(=O)c1cccs1.

What is the InChIKey of N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide?

The InChIKey is UOEQCSNIGVEDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45NO5S2/c1-4-21-37(44(41,42)33-13-9-22-43-33)25-36(40)20-18-32-30-17-15-27(24-31(30)34(39)28-11-6-5-7-12-28)23-29(38)16-14-26(2)10-8-19-35(32,36)3/h5-7,9-13,15,17,22,24,29,32,38,40H,4,8,14,16,18-21,23,25H2,1-3H3.

What are the key properties of N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide?

N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide has a molecular weight of 635.89 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-propylthiophene-2-sulfonamide is sourced from PubChem (CID 5047645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).